Banca de DEFESA: Caio Vinícius Sousa Costa

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
STUDENT : Caio Vinícius Sousa Costa
DATE: 18/11/2022
TIME: 14:30
LOCAL: Auditório da Pós-Graduação em Física
TITLE:

Detaleid study of the eletronic and dynamic properties of noble gas adducts and oxygen molecules.

KEY WORDS:



PAGES: 59
BIG AREA: Ciências Exatas e da Terra
AREA: Física
SUMMARY:

Abstract: In this work, the binding characteristics of the adducts formed by a noble gas atom (Ng = He, Ne, Ar, Kr, Xe and Rn) and the oxygen molecule (O$_2$) in its ground state $^3\Sigma_g^-$, subject of several experimental studies, were characterized from different theoretical points of view to clarify basic aspects of intermolecular bond. For the most stable configuration of all O$_2$-Ng systems, equilibrium distance and binding energy were calculated at CCSD(T)/aug-cc-pVDZ and CCSD(T)/aug-cc-pVTZ levels, respectively, and compared with the experimental data. Rovibrational energies, spectroscopic constants and lifetime as a function of temperature were also evaluated by adopting properly formulated potential energy curves. Using charge displacement analysis, symmetry-adapted perturbation theory (SAPT) and natural bond orbital (NBO) methods, the nature of the interaction involved was thoroughly investigated. In all adducts, charge transfer was found to play a minor role, although the O$_2$ molecule is an open-shell specie exhibiting a positive electron affinity. The obtained results also indicate that the dispersion attraction contribution is the main responsible for the stability of the complexes.

BANKING MEMBERS:
Interno - 2224741 - LUIZ ANTONIO RIBEIRO JUNIOR
Externo à Instituição - NAILTON MARTINS RODRIGUES
Presidente - 1273560 - RICARDO GARGANO
Externo à Instituição - YURI ALVES DE OLIVEIRA SÓ